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"id": "mp-582753",
"created_at": "2022-09-04T14:43:01.053732Z",
"structure_string": "Tl44 Te22\n1.0\n4.586437 8.131885 0.000000\n-4.586437 8.131885 0.000000\n0.000000 5.179549 31.645175\nTl Te\n44 22\ndirect\n0.403450 0.205746 0.311820 Tl\n0.205746 0.403450 0.811820 Tl\n0.482481 0.681061 0.413630 Tl\n0.008029 0.834175 0.428589 Tl\n0.717777 0.196892 0.809575 Tl\n0.526217 0.055958 0.435237 Tl\n0.561946 0.710257 0.001706 Tl\n0.169536 0.045702 0.759447 Tl\n0.045702 0.169536 0.259447 Tl\n0.794254 0.596550 0.188180 Tl\n0.517679 0.034527 0.122937 Tl\n0.991971 0.165825 0.571411 Tl\n0.944042 0.473783 0.064763 Tl\n0.196892 0.717777 0.309575 Tl\n0.734434 0.254861 0.144684 Tl\n0.834175 0.008029 0.928589 Tl\n0.392993 0.307838 0.697264 Tl\n0.307838 0.392993 0.197264 Tl\n0.482321 0.965473 0.877063 Tl\n0.265566 0.745139 0.855316 Tl\n0.954298 0.830464 0.740553 Tl\n0.055958 0.526217 0.935237 Tl\n0.607007 0.692162 0.302736 Tl\n0.438054 0.289743 0.998294 Tl\n0.106236 0.154778 0.462877 Tl\n0.517519 0.318939 0.586370 Tl\n0.282223 0.803108 0.190425 Tl\n0.845222 0.893764 0.037123 Tl\n0.165825 0.991971 0.071411 Tl\n0.254861 0.734434 0.644684 Tl\n0.692162 0.607007 0.802736 Tl\n0.473783 0.944042 0.564763 Tl\n0.745139 0.265566 0.355316 Tl\n0.154778 0.106236 0.962877 Tl\n0.965473 0.482321 0.377063 Tl\n0.681061 0.482481 0.913630 Tl\n0.318939 0.517519 0.086370 Tl\n0.803108 0.282223 0.690425 Tl\n0.289743 0.438054 0.498294 Tl\n0.710257 0.561946 0.501706 Tl\n0.596550 0.794254 0.688180 Tl\n0.893764 0.845222 0.537123 Tl\n0.830464 0.954298 0.240553 Tl\n0.034527 0.517679 0.622937 Tl\n0.773646 0.906914 0.351957 Te\n0.093086 0.226354 0.148043 Te\n0.981135 0.481581 0.726297 Te\n0.906914 0.773646 0.851957 Te\n0.226354 0.093086 0.648043 Te\n0.321171 0.453131 0.394750 Te\n0.396748 0.603252 0.750000 Te\n0.019078 0.185835 0.870855 Te\n0.219769 0.711594 0.984633 Te\n0.546869 0.678829 0.105250 Te\n0.711594 0.219769 0.484633 Te\n0.814165 0.980922 0.629145 Te\n0.603252 0.396748 0.250000 Te\n0.518419 0.018865 0.773703 Te\n0.453131 0.321171 0.894750 Te\n0.980922 0.814165 0.129145 Te\n0.780231 0.288406 0.015367 Te\n0.678829 0.546869 0.605250 Te\n0.185835 0.019078 0.370855 Te\n0.018865 0.518419 0.273703 Te\n0.288406 0.780231 0.515367 Te\n0.481581 0.981135 0.226297 Te\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Tl",
"Te"
],
"chemical_system": "Te-Tl",
"density": 8.300979597604575,
"density_atomic": 0.02796016806412159,
"volume": 2360.5008327790065,
"volume_molar": 21.53828527135212,
"formula_full": "Tl44 Te22",
"formula_reduced": "Tl2Te",
"formula_anonymous": "AB2",
"energy": -202.20705282,
"energy_per_atom": -3.063743224545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.92305282,
"band_gap": 0.6448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0487556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.152000Z",
"spacegroup": 15
}
]
}